2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

C17H14BrF2N5O2S — CID 141459156

IUPAC2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESC[C@@H](N1Cc2nc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)28-16(18)23-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3/t9-,17-/m1/s1
InChIKeyMYJAWXCKNOBKPW-VVVCHXIZSA-N
MW470.30 g/mol
LogP2.71
Rot. Bonds5

About 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (PubChem CID 141459156) has the molecular formula C17H14BrF2N5O2S and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.

Molecular Properties

Compound Name2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
PubChem CID141459156
Molecular FormulaC17H14BrF2N5O2S
Molecular Weight470.30 g/mol
Exact Mass469.00
IUPAC Name2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESC[C@@H](N1Cc2nc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)28-16(18)23-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3/t9-,17-/m1/s1
InChIKeyMYJAWXCKNOBKPW-VVVCHXIZSA-N
XLogP2.71
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3H-isoindol-1-one
CID 67867683
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
1-(2,4-difluorophenyl)-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]imidazolidin-2-one
CID 54139306
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(tetrazol-2-yl)phenyl]imidazolidin-2-one
CID 3002972
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(trifluoromethoxy)phenyl]imidazolidin-2-one
CID 3003626
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The IUPAC name of 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (CID 141459156) is 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.
What is the SMILES notation for 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The canonical SMILES for 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is C[C@@H](N1Cc2nc(Br)sc2C1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The InChIKey is MYJAWXCKNOBKPW-VVVCHXIZSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2S/c1-9(25-5-13-14(15(25)26)28-16(18)23-13)17(27,6-24-8-21-7-22-24)11-3-2-10(19)4-12(11)20/h2-4,7-9,27H,5-6H2,1H3/t9-,17-/m1/s1.
What are the key properties of 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one has a molecular weight of 470.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is sourced from PubChem (CID 141459156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).